Synonyms
MFCD28144540;(5aS,6R,9S,9aR)-5a,6,7,8,9,9a-Hexahydro-6,11,11-trimethyl-2-(2,3,4,5,6-pentafluorophenyl)-6,9-methano-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazinium tetrafluoroborate;1037287-81-2;
IUPAC Name
(1S,2R,10S,11R)-11,14,14-trimethyl-5-(2,3,4,5,6-pentafluorophenyl)-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene;tetrafluoroborate;
Molecular Weight
487.177g/mol
Molecular Formula
C19H19BF9N3O;
Canonical SMILES
[B-](F)(F)(F)F.CC1(C2CCC1(C3C2[N+]4=CN(N=C4CO3)C5=C(C(=C(C(=C5F)F)F)F)F)C)C;
InChI
InChI=1S/C19H19F5N3O.BF4/c1-18(2)8-4-5-19(18,3)17-15(8)26-7-27(25-9(26)6-28-17)16-13(23)11(21)10(20)12(22)14(16)24;2-1(3,4)5/h7-8,15,17H,4-6H2,1-3H3;/q+1;-1/t8-,15-,17-,19+;/m1./s1;
InChI Key
FOWXCRMGQRPQBL-AOIQSHHISA-N;
Complexity
658
Covalently-Bonded Unit Count
2
Defined Atom Stereocenter Count
4
Exact Mass
487.148g/mol
H-Bond Acceptor
12
Heavy Atom Count
33
Monoisotopic Mass
487.148g/mol
Rotatable Bond Count
1
Topological Polar Surface Area
30.9A^2
